Molecule card · MolClass #12205

3634742

3634742: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 12205
InChIKey: KQZDCLZYJBJLKB-LSABIWSESA-N
Canonical SMILES: CN(Cc1ccccc1)CC2CC(OC(O2)c3ccc(cc3)NC(=O)CCCCCCC(=O)NO)c4ccc(CO)cc4
Standard InChI: InChI=1S/C34H43N3O6/c1-37(22-25-9-5-4-6-10-25)23-30-21-31(27-15-13-26(24-38)14-16-27)43-34(42-30)28-17-19-29(20-18-28)35-32(39)11-7-2-3-8-12-33(40)36-41/h4-6,9-10,13-20,30-31,34,38,41H,2-3,7-8,11-12,21-24H2,1H3,(H,35,39)(H,36,40)/t30-,31+,34?/m1/s1
Stored Murcko scaffold: O1C(OC(CNCc2ccccc2)CC1c3ccccc3)c4ccccc4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 589.723 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.528; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3634742